2D water-alcohol mixtures stay fully miscible with micro-segregation that grows with alcohol chain length, driven by water self-aggregation but limited by rim contacts, due to reorganization of fluctuations under charge ordering.
A molecular dynamics method for simulations in the canonical ensemble , volume =
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H-AdResS simulations of interfaces require Langevin thermostatting and careful electrostatic treatment; Nose-Hoover and short-range DSF models produce artifacts, and bonded-degree-of-freedom interpolation cannot be added to the Hamiltonian.
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Aqueous-alcohol mixtures in dimension two: miscibility and micro-segregation
2D water-alcohol mixtures stay fully miscible with micro-segregation that grows with alcohol chain length, driven by water self-aggregation but limited by rim contacts, due to reorganization of fluctuations under charge ordering.
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Bottlenecks in Hamiltonian-Adaptive Resolution Simulation Method for Modeling Interfaces
H-AdResS simulations of interfaces require Langevin thermostatting and careful electrostatic treatment; Nose-Hoover and short-range DSF models produce artifacts, and bonded-degree-of-freedom interpolation cannot be added to the Hamiltonian.